calculation c 1-3,5,7,9-10,12-13,15,21-23,25,27,29-30,32-33,35 h 4,8,11,14,16,18-20,24,28,31,34,36,38-40 n 6,17,26,37 dft b3-lyp m3 c h n def2-SVP def2-SVP def2-SVP 3s2p1d 2s1p 3s2p1d 296.2407999999999 AuxInfo=1/0/N:1,12,3,10,2,9,7,13,15,5,6,17;21,32,23,30,22,29,27,33,35,25,26,37/E:2*(1,2,3,4)(5,6,7,8)(9,10)(11,12)/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:40nC3C3C3HC3N2C3HC3C3HC3C3HC3HN2HHHC3C3C3HC3N2C3HC3C3HC3C3HC3HN2HHH/rB:s1;;;s3;s2;s3s4;;s6;s5;s10;s8s9;s10;s2;s1s5s12;s9;s7s13;s1;s13;s3;;s21;;;s23;s22;s23s24;;s26;s25;s30;s28s29;s30;s22;s21s25s32;s29;s27s33;s21;s33;s23;/rC:-1.6997,2.0596,-.8197;-3.05,2.0564,-.4663;1.1865,2.6141,-1.4537;2.9343,2.8147,-2.7096;.7176,2.3429,-.1581;-3.4919,2.3112,.7687;2.5605,2.598,-1.7016;-.5114,2.8561,2.2607;-2.5758,2.5815,1.7012;1.6879,2.0707,.8193;1.4013,1.8168,1.8406;-1.2019,2.6064,1.4533;3.0382,2.0763,.4659;-3.8092,1.8111,-1.2165;-.7312,2.3382,.1577;-2.951,2.7958,2.7091;3.4783,2.3338,-.7691;-1.4114,1.8074,-1.8409;3.799,1.836,1.2161;.4944,2.8593,-2.261;-1.1811,-2.9203,-1.5773;-2.555,-2.9042,-1.8253;1.7051,-2.3659,-.9431;3.8146,-2.1175,-1.3397;.7366,-2.6445,.0343;-3.473,-2.6399,-.8928;3.0554,-2.3629,-.5896;-1.396,-2.1231,1.717;-3.0328,-2.3825,.3422;1.2072,-2.9129,1.3299;.5166,-3.1626,2.1372;-1.6826,-2.3769,.6958;2.581,-2.888,1.5779;-2.9288,-3.1207,-2.8332;-.7122,-2.6491,-.2816;-3.7936,-2.1422,1.0924;3.4972,-2.6176,.6454;-.4889,-3.1654,-2.3846;2.9562,-3.1023,2.5858;1.4169,-2.1137,-1.9643; c h n 20 16 4 24 7 24 14 5 14 def2-SVP def2-SVP def2-SVP [3s2p1d|7s4p1d] [2s1p|4s1p] [3s2p1d|7s4p1d] c1 c1(z) 0.00505994 -0.28942367 -0.11705349 0.00506023 -0.28942318 -0.11705300 calculation 2024-04-14T23:20:31.381 -989.5197605302 296.2407999999999 AuxInfo=1/0/N:1,12,3,10,2,9,7,13,15,5,6,17;21,32,23,30,22,29,27,33,35,25,26,37/E:2*(1,2,3,4)(5,6,7,8)(9,10)(11,12)/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:40nC3C3C3HC3N2C3HC3C3HC3C3HC3HN2HHHC3C3C3HC3N2C3HC3C3HC3C3HC3HN2HHH/rB:s1;;;s3;s2;s3s4;;s6;s5;s10;s8s9;s10;s2;s1s5s12;s9;s7s13;s1;s13;s3;;s21;;;s23;s22;s23s24;;s26;s25;s30;s28s29;s30;s22;s21s25s32;s29;s27s33;s21;s33;s23;/rC:-1.6997,2.0596,-.8197;-3.05,2.0564,-.4663;1.1865,2.6141,-1.4537;2.9343,2.8147,-2.7096;.7176,2.3429,-.1581;-3.4919,2.3112,.7687;2.5605,2.598,-1.7016;-.5114,2.8561,2.2607;-2.5758,2.5815,1.7012;1.6879,2.0707,.8193;1.4013,1.8168,1.8406;-1.2019,2.6064,1.4533;3.0382,2.0763,.4659;-3.8092,1.8111,-1.2165;-.7312,2.3382,.1577;-2.951,2.7958,2.7091;3.4783,2.3338,-.7691;-1.4114,1.8074,-1.8409;3.799,1.836,1.2161;.4944,2.8593,-2.261;-1.1811,-2.9203,-1.5773;-2.555,-2.9042,-1.8253;1.7051,-2.3659,-.9431;3.8146,-2.1175,-1.3397;.7366,-2.6445,.0343;-3.473,-2.6399,-.8928;3.0554,-2.3629,-.5896;-1.396,-2.1231,1.717;-3.0328,-2.3825,.3422;1.2072,-2.9129,1.3299;.5166,-3.1626,2.1372;-1.6826,-2.3769,.6958;2.581,-2.888,1.5779;-2.9288,-3.1207,-2.8332;-.7122,-2.6491,-.2816;-3.7936,-2.1422,1.0924;3.4972,-2.6176,.6454;-.4889,-3.1654,-2.3846;2.9562,-3.1023,2.5858;1.4169,-2.1137,-1.9643; a 416 82 416 82 78a|79a|80a|81a|82a|83a|84a|85a|86a|87a -0.26845 -0.26039 -0.26035 -0.26017 -0.25995 -0.07006 -0.06808 -0.03285 -0.03266 -0.02158 -7.3049 -7.0857 -7.0845 -7.0797 -7.0735 -1.9064 -1.8526 -0.8938 -0.8889 -0.5873 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 164.000000 -164.000000 -0.000000 0.829879 -0.825708 0.004170 -47.465402 47.465425 0.000023 -19.196691 19.196691 -0.000000 0.0106 -108.096512 34.106828 3349.302003 -3477.900733 -128.598730 3668.280041 -3774.639989 -106.359948 818.516516 -907.847373 -89.330857 -3.353021 3.281019 -0.072002 -0.362831 0.361263 -0.001568 95.365605 -95.379525 -0.013919 a 1-82